LAMMPS (18 Feb 2013)
# 3d metal shear simulation

units		metal
boundary	s s p

atom_style	atomic
lattice		fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region		box block 0 16.0 0 10.0 0 2.828427
create_box	3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
  1 by 1 by 1 MPI processor grid

lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 		origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms	1 box
Created 1912 atoms

pair_style	eam
pair_coeff	* * Ni_u3.eam

neighbor	0.3 bin
neigh_modify	delay 5

region		lower block INF INF INF 0.9 INF INF
region		upper block INF INF 6.1 INF INF INF
group		lower region lower
264 atoms in group lower
group		upper region upper
264 atoms in group upper
group		boundary union lower upper
528 atoms in group boundary
group		mobile subtract all boundary
1384 atoms in group mobile

set		group lower type 2
  264 settings made for type
set		group upper type 3
  264 settings made for type

# void

region		void cylinder z 8 3.535534 2.5 INF INF
delete_atoms	region void
Deleted 204 atoms, new total = 1708

# temp controllers

compute		new3d mobile temp
compute		new2d mobile temp/partial 0 1 1

# equilibrate

velocity	mobile create 300.0 5812775 temp new3d
fix		1 all nve
fix		2 boundary setforce 0.0 0.0 0.0

fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new3d

thermo		25
thermo_modify	temp new3d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

timestep	0.001
run		100
Memory usage per processor = 2.36757 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0          300   -7358.6159            0   -7312.8966   -9600.8353     19547.02 
      25    222.66197   -7321.4403            0   -7287.5071    562.28854     19547.02 
      50          300   -7292.2273            0    -7246.508    7555.5059    19688.542 
      75    292.67603   -7286.2016            0   -7241.5984     6825.409    19746.217 
     100          300   -7297.4174            0    -7251.698    1627.2455    19775.648 
Loop time of 0.208299 on 1 procs for 100 steps with 1708 atoms

Pair  time (%) = 0.19491 (93.5723)
Neigh time (%) = 0.00720429 (3.45863)
Comm  time (%) = 0.00168347 (0.808201)
Outpt time (%) = 5.74589e-05 (0.0275848)
Other time (%) = 0.00444365 (2.1333)

Nlocal:    1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1898 ave 1898 max 1898 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    39444 ave 39444 max 39444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 39444
Ave neighs/atom = 23.0937
Neighbor list builds = 4
Dangerous builds = 0

# shear

velocity	upper set 1.0 0 0
velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

unfix		3
fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new2d

#dump		1 all atom 100 dump.shear.void

#dump		1 all image 100 image.*.jpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	1 pad 4

thermo		100
thermo_modify	temp new2d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

reset_timestep	0
run		3000
Memory usage per processor = 2.36757 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0    296.81549   -7297.4174            0   -7267.2741    785.80272    19779.424 
     100    290.32156     -7309.73            0   -7280.2463     -5960.68    19838.822 
     200    290.76236   -7306.4805            0    -7276.952   -7418.7514    19927.076 
     300    293.25821   -7304.1086            0   -7274.3267    -11009.15    20043.748 
     400    293.84766   -7299.0985            0   -7269.2567     -7883.11    20105.777 
     500    291.74499   -7299.9751            0   -7270.3468   -5633.9534    20145.528 
     600    303.46664   -7291.5162            0   -7260.6975   -1009.8362    20277.444 
     700          300   -7287.9569            0   -7257.4903    -2204.427    20399.405 
     800          300   -7280.4222            0   -7249.9555   -2875.1442    20520.781 
     900    292.92463   -7272.7361            0   -7242.9881   -1776.2948    20641.435 
    1000    307.93499   -7265.1866            0   -7233.9141   -1238.1504    20758.693 
    1100    300.17079   -7260.1229            0   -7229.6389   -1842.3017    20889.388 
    1200    302.06128   -7255.9277            0   -7225.2517   -1888.5899    21012.754 
    1300          300   -7259.2664            0   -7228.7998   -3184.8863     21119.02 
    1400          300    -7265.444            0   -7234.9774   -6107.2621    21252.157 
    1500    308.79162   -7271.0073            0   -7239.6478   -6104.8023    21369.416 
    1600          300   -7275.2324            0   -7244.7658   -8516.6115     21500.11 
    1700    309.22602   -7278.5756            0    -7247.172   -13747.711     21618.59 
    1800          300   -7284.3068            0   -7253.8402   -14332.302     21728.52 
    1900    299.75827    -7283.413            0   -7252.9709   -14457.778    21854.329 
    2000    297.70312   -7274.9007            0   -7244.6674   -20473.262    21986.245 
    2100    304.09482   -7269.8328            0   -7238.9503   -19783.936    22101.061 
    2200    299.66443   -7269.2566            0   -7238.8241   -16596.846    22224.427 
    2300    299.27231   -7268.2781            0   -7237.8853   -15841.479     22345.35 
    2400    300.69324   -7259.5316            0   -7228.9946   -14593.472    22471.159 
    2500    297.44581   -7258.0006            0   -7227.7934   -17840.459    22589.639 
    2600          300   -7253.3731            0   -7222.9065   -18551.141    22719.112 
    2700    305.12651   -7253.1648            0   -7222.1775   -20324.426    22832.706 
    2800    294.14063   -7249.1464            0   -7219.2748   -17535.191    22960.958 
    2900    307.30441   -7249.4895            0    -7218.281   -17444.188    23079.438 
    3000    304.44871   -7244.9559            0   -7214.0374   -15836.731     23207.69 
Loop time of 6.37076 on 1 procs for 3000 steps with 1708 atoms

Pair  time (%) = 5.80726 (91.1548)
Neigh time (%) = 0.376336 (5.90724)
Comm  time (%) = 0.053175 (0.834672)
Outpt time (%) = 0.000449181 (0.00705065)
Other time (%) = 0.133544 (2.0962)

Nlocal:    1708 ave 1708 max 1708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1879 ave 1879 max 1879 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    38632 ave 38632 max 38632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 38632
Ave neighs/atom = 22.6183
Neighbor list builds = 209
Dangerous builds = 0
